N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

C31H34N2O4S — CID 2884976

IUPACN-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N(CC(O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H34N2O4S/c1-25-13-19-31(20-14-25)38(35,36)33(28-15-17-30(37-2)18-16-28)24-29(34)23-32(21-26-9-5-3-6-10-26)22-27-11-7-4-8-12-27/h3-20,29,34H,21-24H2,1-2H3
InChIKeyYSLRPKZZQWXJGE-UHFFFAOYSA-N
MW530.69 g/mol
LogP5.26
Rot. Bonds12

About N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 2884976) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID2884976
Molecular FormulaC31H34N2O4S
Molecular Weight530.69 g/mol
Exact Mass530.22
IUPAC NameN-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N(CC(O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H34N2O4S/c1-25-13-19-31(20-14-25)38(35,36)33(28-15-17-30(37-2)18-16-28)24-29(34)23-32(21-26-9-5-3-6-10-26)22-27-11-7-4-8-12-27/h3-20,29,34H,21-24H2,1-2H3
InChIKeyYSLRPKZZQWXJGE-UHFFFAOYSA-N
XLogP5.26
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 2884140
N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2884454
N-[(2S)-2-hydroxypropyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 94818649
[2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]-dipropylazanium
CID 4279292
N-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 99674364
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3410388
(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid
CID 42100963
N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 6963649
4-amino-N-benzyl-N-(4-methoxyphenyl)benzenesulfonamide
CID 100591331
N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride
CID 44658181
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206

Frequently Asked Questions

What is the IUPAC name of N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide (CID 2884976) is N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide is COc1ccc(N(CC(O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is YSLRPKZZQWXJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-25-13-19-31(20-14-25)38(35,36)33(28-15-17-30(37-2)18-16-28)24-29(34)23-32(21-26-9-5-3-6-10-26)22-27-11-7-4-8-12-27/h3-20,29,34H,21-24H2,1-2H3.
What are the key properties of N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 530.69 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2884976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).